(6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide

C25H23N5O2 — CID 175183722

IUPAC(6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide
SMILESC[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3nn(C(=O)Nc4cccnc4)cc3CCC12
InChIInChI=1S/C25H23N5O2/c1-16-21-10-9-17-15-30(24(32)28-20-8-5-11-27-14-20)29-23(17)25(21,12-18(13-26)22(16)31)19-6-3-2-4-7-19/h2-8,11,14-16,18,21H,9-10,12H2,1H3,(H,28,32)/t16-,18?,21?,25-/m0/s1
InChIKeyJKQLLZAJHZSQBS-QIEKJRDRSA-N
MW425.49 g/mol
LogP3.96
Rot. Bonds2

About (6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide

(6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide (PubChem CID 175183722) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is (6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide.

Molecular Properties

Compound Name(6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide
PubChem CID175183722
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name(6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide
SMILESC[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3nn(C(=O)Nc4cccnc4)cc3CCC12
InChIInChI=1S/C25H23N5O2/c1-16-21-10-9-17-15-30(24(32)28-20-8-5-11-27-14-20)29-23(17)25(21,12-18(13-26)22(16)31)19-6-3-2-4-7-19/h2-8,11,14-16,18,21H,9-10,12H2,1H3,(H,28,32)/t16-,18?,21?,25-/m0/s1
InChIKeyJKQLLZAJHZSQBS-QIEKJRDRSA-N
XLogP3.96
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide?
The IUPAC name of (6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide (CID 175183722) is (6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide.
What is the SMILES notation for (6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide?
The canonical SMILES for (6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide is C[C@@H]1C(=O)C(C#N)C[C@@]2(c3ccccc3)c3nn(C(=O)Nc4cccnc4)cc3CCC12.
What is the InChIKey of (6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide?
The InChIKey is JKQLLZAJHZSQBS-QIEKJRDRSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-16-21-10-9-17-15-30(24(32)28-20-8-5-11-27-14-20)29-23(17)25(21,12-18(13-26)22(16)31)19-6-3-2-4-7-19/h2-8,11,14-16,18,21H,9-10,12H2,1H3,(H,28,32)/t16-,18?,21?,25-/m0/s1.
What are the key properties of (6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide?
(6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide is sourced from PubChem (CID 175183722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).